N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H14ClN3O3S2 — CID 3399308

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1
InChIInChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23)
InChIKeyHDIWPUGGDFSBEL-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.26
Rot. Bonds5

About N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3399308) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3399308
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1
InChIInChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23)
InChIKeyHDIWPUGGDFSBEL-UHFFFAOYSA-N
XLogP4.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3399308) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HDIWPUGGDFSBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3399308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).